A fast and robust algorithm for Bader decomposition of charge density

@inproceedings{Henkelman2006AFA,
  title={A fast and robust algorithm for Bader decomposition of charge density},
  author={Graeme A Henkelman and Andri Arnaldsson and Hannes J{\'o}nsson},
  year={2006}
}
An algorithm is presented for carrying out decomposition of electronic charge density into atomic contributions. As suggested by Bader [R. Bader, Atoms in Molecules: A Quantum Theory, Oxford University Press, New York, 1990], space is divided up into atomic regions where the dividing surfaces are at a minimum in the charge density, i.e. the gradient of the charge density is zero along the surface normal. Instead of explicitly finding and representing the dividing surfaces, which is a… CONTINUE READING

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